3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide

C23H33N5O2 — CID 154773446

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide (PubChem CID 154773446) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide
• PubChem CID: 154773446
• Molecular Formula: C23H33N5O2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.26
• IUPAC Name: 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide
• SMILES: C#CCCC1(CCC(=O)N(C)C2CCN(Cc3ncc(C)c(OC)c3C)CC2)N=N1
• InChI: InChI=1S/C23H33N5O2/c1-6-7-11-23(25-26-23)12-8-21(29)27(4)19-9-13-28(14-10-19)16-20-18(3)22(30-5)17(2)15-24-20/h1,15,19H,7-14,16H2,2-5H3
• InChIKey: RAHINKHOXOARCR-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 70.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide?

The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide (CID 154773446) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide.

What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide?

The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide is C#CCCC1(CCC(=O)N(C)C2CCN(Cc3ncc(C)c(OC)c3C)CC2)N=N1.

What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide?

The InChIKey is RAHINKHOXOARCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-6-7-11-23(25-26-23)12-8-21(29)27(4)19-9-13-28(14-10-19)16-20-18(3)22(30-5)17(2)15-24-20/h1,15,19H,7-14,16H2,2-5H3.

What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide?

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide has a molecular weight of 411.55 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 154773446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).